CID 5274499

1-(4-nitrophenyl)-2-oxo-5-[3-(1-piperidyl)propyl]-4a,9b-dihydropyrido[3,2-b]indole-3-carbonitrile

Structural Information

Molecular Formula
C26H27N5O3
SMILES
C1CCN(CC1)CCCN2C3C=C(C(=O)N(C3C4=CC=CC=C42)C5=CC=C(C=C5)[N+](=O)[O-])C#N
InChI
InChI=1S/C26H27N5O3/c27-18-19-17-24-25(30(26(19)32)20-9-11-21(12-10-20)31(33)34)22-7-2-3-8-23(22)29(24)16-6-15-28-13-4-1-5-14-28/h2-3,7-12,17,24-25H,1,4-6,13-16H2
InChIKey
ZDSUWSLPRXPFEM-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)-2-oxo-5-(3-piperidin-1-ylpropyl)-4a,9b-dihydropyrido[3,2-b]indole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.2114 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.21868 213.5
[M+Na]+ 480.20062 218.6
[M-H]- 456.20412 216.2
[M+NH4]+ 475.24522 218.1
[M+K]+ 496.17456 203.7
[M+H-H2O]+ 440.20866 198.3
[M+HCOO]- 502.20960 221.3
[M+CH3COO]- 516.22525 236.9
[M+Na-2H]- 478.18607 212.5
[M]+ 457.21085 202.2
[M]- 457.21195 202.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.